USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 5 GLN : amide:sc= 0 K(o=0.34,f=-0.39) USER MOD Set 2.2: A 12 SER OG : rot -170:sc= 0.254 USER MOD Set 2.3: A 15 GLN : amide:sc= 0.0569 K(o=0.34,f=-1.1) USER MOD Set 2.4: A 19 TYR OH : rot -130:sc= 0.0331 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0154 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 21 ASN : amide:sc= -0.0952 K(o=-0.095,f=-1.3) USER MOD Single : B 1 PHE N :NH3+ -98:sc= 0.0137 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : B 4 GLN : amide:sc= 0.937 K(o=0.94,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-0.15) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.720 -0.834 -3.579 1.00 0.00 N ATOM 11 CA ILE A 2 0.564 0.363 -4.438 1.00 0.00 C ATOM 12 C ILE A 2 -0.442 1.417 -3.943 1.00 0.00 C ATOM 13 O ILE A 2 -0.099 2.596 -3.871 1.00 0.00 O ATOM 14 CB ILE A 2 0.246 -0.085 -5.888 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.211 1.131 -6.839 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.031 -0.938 -6.019 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.079 0.806 -8.307 1.00 0.00 C ATOM 0 HA ILE A 2 1.520 0.885 -4.395 1.00 0.00 H new ATOM 0 HB ILE A 2 1.061 -0.745 -6.184 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.547 1.829 -6.482 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.171 1.645 -6.781 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.182 -1.210 -7.064 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.927 -1.843 -5.420 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.889 -0.366 -5.666 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.082 1.727 -8.890 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.691 0.136 -8.690 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.053 0.323 -8.387 1.00 0.00 H new ATOM 29 N VAL A 3 -1.669 1.015 -3.601 1.00 0.00 N ATOM 30 CA VAL A 3 -2.779 1.942 -3.313 1.00 0.00 C ATOM 31 C VAL A 3 -2.502 2.838 -2.102 1.00 0.00 C ATOM 32 O VAL A 3 -2.715 4.046 -2.169 1.00 0.00 O ATOM 33 CB VAL A 3 -4.108 1.172 -3.175 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.104 0.143 -2.038 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.280 2.126 -2.943 1.00 0.00 C ATOM 0 H VAL A 3 -1.927 0.032 -3.514 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.868 2.617 -4.164 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.223 0.640 -4.120 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.070 -0.361 -2.000 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.319 -0.592 -2.215 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.921 0.649 -1.090 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.203 1.553 -2.850 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.111 2.694 -2.028 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.363 2.812 -3.786 1.00 0.00 H new ATOM 45 N GLU A 4 -1.969 2.276 -1.018 1.00 0.00 N ATOM 46 CA GLU A 4 -1.509 3.041 0.143 1.00 0.00 C ATOM 47 C GLU A 4 -0.144 3.670 -0.142 1.00 0.00 C ATOM 48 O GLU A 4 0.029 4.865 0.084 1.00 0.00 O ATOM 49 CB GLU A 4 -1.442 2.148 1.393 1.00 0.00 C ATOM 50 CG GLU A 4 -2.827 1.693 1.869 1.00 0.00 C ATOM 51 CD GLU A 4 -2.726 0.896 3.185 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.535 -0.343 3.139 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.843 1.503 4.279 1.00 0.00 O1- ATOM 0 H GLU A 4 -1.843 1.269 -0.919 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.226 3.839 0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.831 1.272 1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.946 2.692 2.197 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.469 2.562 2.015 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.295 1.076 1.101 1.00 0.00 H new ATOM 60 N GLN A 5 0.804 2.898 -0.687 1.00 0.00 N ATOM 61 CA GLN A 5 2.206 3.298 -0.846 1.00 0.00 C ATOM 62 C GLN A 5 2.373 4.559 -1.705 1.00 0.00 C ATOM 63 O GLN A 5 3.142 5.446 -1.336 1.00 0.00 O ATOM 64 CB GLN A 5 2.996 2.111 -1.425 1.00 0.00 C ATOM 65 CG GLN A 5 4.519 2.275 -1.301 1.00 0.00 C ATOM 66 CD GLN A 5 5.279 0.973 -1.564 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.718 -0.088 -1.827 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.593 0.993 -1.510 1.00 0.00 N ATOM 0 H GLN A 5 0.613 1.959 -1.037 1.00 0.00 H new ATOM 0 HA GLN A 5 2.602 3.562 0.135 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.693 1.198 -0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.735 1.988 -2.476 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.856 3.036 -2.005 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.761 2.636 -0.301 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.081 1.862 -1.294 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.124 0.140 -1.685 1.00 0.00 H new ATOM 77 N CYS A 6 1.615 4.677 -2.799 1.00 0.00 N ATOM 78 CA CYS A 6 1.640 5.851 -3.670 1.00 0.00 C ATOM 79 C CYS A 6 0.713 6.983 -3.194 1.00 0.00 C ATOM 80 O CYS A 6 0.990 8.150 -3.474 1.00 0.00 O ATOM 81 CB CYS A 6 1.317 5.434 -5.109 1.00 0.00 C ATOM 82 SG CYS A 6 2.351 4.115 -5.805 1.00 0.00 S ATOM 0 H CYS A 6 0.963 3.955 -3.105 1.00 0.00 H new ATOM 0 HA CYS A 6 2.648 6.263 -3.629 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.276 5.112 -5.148 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.403 6.312 -5.749 1.00 0.00 H new ATOM 87 N CYS A 7 -0.366 6.682 -2.454 1.00 0.00 N ATOM 88 CA CYS A 7 -1.242 7.733 -1.919 1.00 0.00 C ATOM 89 C CYS A 7 -0.650 8.419 -0.666 1.00 0.00 C ATOM 90 O CYS A 7 -0.931 9.592 -0.407 1.00 0.00 O ATOM 91 CB CYS A 7 -2.636 7.147 -1.670 1.00 0.00 C ATOM 92 SG CYS A 7 -3.977 8.364 -1.551 1.00 0.00 S ATOM 0 H CYS A 7 -0.649 5.732 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.327 8.529 -2.659 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.869 6.451 -2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.609 6.568 -0.747 1.00 0.00 H new ATOM 97 N THR A 8 0.197 7.710 0.095 1.00 0.00 N ATOM 98 CA THR A 8 0.852 8.194 1.328 1.00 0.00 C ATOM 99 C THR A 8 2.302 8.671 1.123 1.00 0.00 C ATOM 100 O THR A 8 2.815 9.457 1.925 1.00 0.00 O ATOM 101 CB THR A 8 0.742 7.118 2.425 1.00 0.00 C ATOM 102 OG1 THR A 8 0.797 7.716 3.703 1.00 0.00 O ATOM 103 CG2 THR A 8 1.834 6.048 2.361 1.00 0.00 C ATOM 0 H THR A 8 0.456 6.751 -0.135 1.00 0.00 H new ATOM 0 HA THR A 8 0.319 9.089 1.647 1.00 0.00 H new ATOM 0 HB THR A 8 -0.215 6.627 2.249 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.725 7.023 4.392 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.686 5.328 3.166 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.784 5.534 1.401 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.811 6.518 2.470 1.00 0.00 H new ATOM 111 N SER A 9 2.972 8.218 0.056 1.00 0.00 N ATOM 112 CA SER A 9 4.376 8.523 -0.261 1.00 0.00 C ATOM 113 C SER A 9 4.638 8.547 -1.779 1.00 0.00 C ATOM 114 O SER A 9 3.746 8.302 -2.591 1.00 0.00 O ATOM 115 CB SER A 9 5.284 7.498 0.434 1.00 0.00 C ATOM 116 OG SER A 9 6.621 7.976 0.490 1.00 0.00 O ATOM 0 H SER A 9 2.537 7.607 -0.636 1.00 0.00 H new ATOM 0 HA SER A 9 4.601 9.524 0.108 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.918 7.304 1.442 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.252 6.551 -0.105 1.00 0.00 H new ATOM 0 HG SER A 9 7.187 7.313 0.937 1.00 0.00 H new ATOM 122 N ILE A 10 5.870 8.855 -2.183 1.00 0.00 N ATOM 123 CA ILE A 10 6.293 8.919 -3.589 1.00 0.00 C ATOM 124 C ILE A 10 6.356 7.522 -4.230 1.00 0.00 C ATOM 125 O ILE A 10 6.794 6.553 -3.601 1.00 0.00 O ATOM 126 CB ILE A 10 7.629 9.695 -3.694 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.341 11.182 -3.389 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.315 9.531 -5.060 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.526 12.143 -3.520 1.00 0.00 C ATOM 0 H ILE A 10 6.622 9.073 -1.529 1.00 0.00 H new ATOM 0 HA ILE A 10 5.545 9.466 -4.163 1.00 0.00 H new ATOM 0 HB ILE A 10 8.330 9.282 -2.969 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.550 11.521 -4.057 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.953 11.254 -2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.246 10.098 -5.070 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.531 8.477 -5.235 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.656 9.901 -5.845 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.201 13.156 -3.282 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.315 11.843 -2.831 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.906 12.115 -4.541 1.00 0.00 H new ATOM 141 N CYS A 11 5.982 7.442 -5.512 1.00 0.00 N ATOM 142 CA CYS A 11 6.216 6.287 -6.379 1.00 0.00 C ATOM 143 C CYS A 11 7.009 6.676 -7.638 1.00 0.00 C ATOM 144 O CYS A 11 6.688 7.654 -8.319 1.00 0.00 O ATOM 145 CB CYS A 11 4.880 5.604 -6.699 1.00 0.00 C ATOM 146 SG CYS A 11 4.253 4.630 -5.305 1.00 0.00 S ATOM 0 H CYS A 11 5.494 8.202 -5.986 1.00 0.00 H new ATOM 0 HA CYS A 11 6.840 5.564 -5.853 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.144 6.361 -6.971 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.005 4.955 -7.566 1.00 0.00 H new ATOM 151 N SER A 12 8.050 5.899 -7.950 1.00 0.00 N ATOM 152 CA SER A 12 8.840 6.009 -9.184 1.00 0.00 C ATOM 153 C SER A 12 8.227 5.222 -10.345 1.00 0.00 C ATOM 154 O SER A 12 7.382 4.344 -10.146 1.00 0.00 O ATOM 155 CB SER A 12 10.268 5.509 -8.939 1.00 0.00 C ATOM 156 OG SER A 12 10.255 4.118 -8.670 1.00 0.00 O ATOM 0 H SER A 12 8.377 5.154 -7.335 1.00 0.00 H new ATOM 0 HA SER A 12 8.847 7.063 -9.462 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.888 5.713 -9.812 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.711 6.046 -8.100 1.00 0.00 H new ATOM 0 HG SER A 12 11.141 3.836 -8.361 1.00 0.00 H new ATOM 162 N LEU A 13 8.730 5.450 -11.564 1.00 0.00 N ATOM 163 CA LEU A 13 8.427 4.580 -12.702 1.00 0.00 C ATOM 164 C LEU A 13 8.864 3.120 -12.476 1.00 0.00 C ATOM 165 O LEU A 13 8.201 2.205 -12.962 1.00 0.00 O ATOM 166 CB LEU A 13 8.961 5.176 -14.018 1.00 0.00 C ATOM 167 CG LEU A 13 10.366 5.805 -14.101 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.500 4.912 -13.611 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.647 6.139 -15.568 1.00 0.00 C ATOM 0 H LEU A 13 9.349 6.230 -11.786 1.00 0.00 H new ATOM 0 HA LEU A 13 7.342 4.537 -12.792 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.924 4.382 -14.764 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.251 5.942 -14.331 1.00 0.00 H new ATOM 0 HG LEU A 13 10.348 6.676 -13.446 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.448 5.441 -13.709 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.334 4.654 -12.565 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.530 4.001 -14.209 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.637 6.586 -15.656 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.607 5.227 -16.163 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.897 6.842 -15.931 1.00 0.00 H new ATOM 181 N TYR A 14 9.900 2.883 -11.661 1.00 0.00 N ATOM 182 CA TYR A 14 10.357 1.533 -11.316 1.00 0.00 C ATOM 183 C TYR A 14 9.343 0.814 -10.416 1.00 0.00 C ATOM 184 O TYR A 14 9.034 -0.356 -10.641 1.00 0.00 O ATOM 185 CB TYR A 14 11.731 1.593 -10.627 1.00 0.00 C ATOM 186 CG TYR A 14 12.810 2.363 -11.369 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.210 1.959 -12.659 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.432 3.470 -10.757 1.00 0.00 C ATOM 189 CE1 TYR A 14 14.217 2.671 -13.341 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.445 4.179 -11.434 1.00 0.00 C ATOM 191 CZ TYR A 14 14.835 3.783 -12.732 1.00 0.00 C ATOM 192 OH TYR A 14 15.806 4.464 -13.395 1.00 0.00 O ATOM 0 H TYR A 14 10.445 3.625 -11.222 1.00 0.00 H new ATOM 0 HA TYR A 14 10.449 0.964 -12.241 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.603 2.042 -9.642 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.082 0.573 -10.469 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.744 1.103 -13.125 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.131 3.776 -9.766 1.00 0.00 H new ATOM 0 HE1 TYR A 14 14.516 2.364 -14.332 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.922 5.024 -10.960 1.00 0.00 H new ATOM 0 HH TYR A 14 16.127 5.203 -12.837 1.00 0.00 H new ATOM 202 N GLN A 15 8.770 1.523 -9.435 1.00 0.00 N ATOM 203 CA GLN A 15 7.724 0.990 -8.558 1.00 0.00 C ATOM 204 C GLN A 15 6.453 0.685 -9.357 1.00 0.00 C ATOM 205 O GLN A 15 5.915 -0.416 -9.267 1.00 0.00 O ATOM 206 CB GLN A 15 7.423 1.998 -7.439 1.00 0.00 C ATOM 207 CG GLN A 15 8.528 2.057 -6.380 1.00 0.00 C ATOM 208 CD GLN A 15 8.247 3.189 -5.402 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.905 4.220 -5.403 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.221 3.081 -4.586 1.00 0.00 N ATOM 0 H GLN A 15 9.022 2.489 -9.228 1.00 0.00 H new ATOM 0 HA GLN A 15 8.078 0.059 -8.114 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.290 2.988 -7.874 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.481 1.732 -6.960 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.583 1.108 -5.846 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.495 2.210 -6.859 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.665 2.226 -4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.981 3.852 -3.963 1.00 0.00 H new ATOM 219 N LEU A 16 6.016 1.625 -10.198 1.00 0.00 N ATOM 220 CA LEU A 16 4.817 1.483 -11.028 1.00 0.00 C ATOM 221 C LEU A 16 4.920 0.327 -12.044 1.00 0.00 C ATOM 222 O LEU A 16 3.942 -0.394 -12.245 1.00 0.00 O ATOM 223 CB LEU A 16 4.526 2.827 -11.697 1.00 0.00 C ATOM 224 CG LEU A 16 4.157 3.989 -10.750 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.200 5.302 -11.531 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.762 3.851 -10.140 1.00 0.00 C ATOM 0 H LEU A 16 6.491 2.519 -10.324 1.00 0.00 H new ATOM 0 HA LEU A 16 3.978 1.210 -10.388 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.403 3.120 -12.275 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.709 2.688 -12.405 1.00 0.00 H new ATOM 0 HG LEU A 16 4.881 3.971 -9.936 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.940 6.128 -10.869 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.203 5.457 -11.928 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.487 5.259 -12.354 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.566 4.700 -9.485 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.018 3.827 -10.936 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.707 2.928 -9.564 1.00 0.00 H new ATOM 238 N GLU A 17 6.103 0.078 -12.615 1.00 0.00 N ATOM 239 CA GLU A 17 6.361 -1.133 -13.412 1.00 0.00 C ATOM 240 C GLU A 17 6.373 -2.413 -12.555 1.00 0.00 C ATOM 241 O GLU A 17 5.801 -3.426 -12.961 1.00 0.00 O ATOM 242 CB GLU A 17 7.681 -1.013 -14.188 1.00 0.00 C ATOM 243 CG GLU A 17 7.568 -0.113 -15.424 1.00 0.00 C ATOM 244 CD GLU A 17 8.874 -0.170 -16.240 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.810 0.622 -15.968 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 8.987 -1.035 -17.144 1.00 0.00 O ATOM 0 H GLU A 17 6.906 0.703 -12.541 1.00 0.00 H new ATOM 0 HA GLU A 17 5.535 -1.216 -14.119 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.451 -0.617 -13.526 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.006 -2.006 -14.497 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.729 -0.434 -16.042 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.365 0.914 -15.119 1.00 0.00 H new ATOM 253 N ASN A 18 6.957 -2.385 -11.351 1.00 0.00 N ATOM 254 CA ASN A 18 6.973 -3.536 -10.438 1.00 0.00 C ATOM 255 C ASN A 18 5.561 -3.934 -9.963 1.00 0.00 C ATOM 256 O ASN A 18 5.304 -5.121 -9.750 1.00 0.00 O ATOM 257 CB ASN A 18 7.890 -3.244 -9.234 1.00 0.00 C ATOM 258 CG ASN A 18 9.378 -3.229 -9.553 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.844 -3.661 -10.600 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.186 -2.767 -8.624 1.00 0.00 N ATOM 0 H ASN A 18 7.433 -1.562 -10.981 1.00 0.00 H new ATOM 0 HA ASN A 18 7.368 -4.386 -10.994 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.614 -2.278 -8.811 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.705 -3.994 -8.465 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.194 -2.770 -8.778 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.804 -2.406 -7.750 1.00 0.00 H new ATOM 267 N TYR A 19 4.634 -2.977 -9.833 1.00 0.00 N ATOM 268 CA TYR A 19 3.236 -3.252 -9.492 1.00 0.00 C ATOM 269 C TYR A 19 2.448 -3.869 -10.663 1.00 0.00 C ATOM 270 O TYR A 19 1.577 -4.712 -10.429 1.00 0.00 O ATOM 271 CB TYR A 19 2.536 -1.967 -9.023 1.00 0.00 C ATOM 272 CG TYR A 19 3.151 -1.222 -7.848 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.504 -1.887 -6.653 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.287 0.176 -7.924 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.020 -1.154 -5.563 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.831 0.905 -6.855 1.00 0.00 C ATOM 277 CZ TYR A 19 4.214 0.239 -5.674 1.00 0.00 C ATOM 278 OH TYR A 19 4.757 0.943 -4.646 1.00 0.00 O ATOM 0 H TYR A 19 4.835 -1.986 -9.962 1.00 0.00 H new ATOM 0 HA TYR A 19 3.251 -3.984 -8.684 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.489 -1.281 -9.869 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.509 -2.220 -8.761 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.379 -2.957 -6.573 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.969 0.695 -8.816 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.267 -1.661 -4.642 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.956 1.975 -6.938 1.00 0.00 H new ATOM 0 HH TYR A 19 4.197 1.723 -4.452 1.00 0.00 H new ATOM 288 N CYS A 20 2.737 -3.481 -11.914 1.00 0.00 N ATOM 289 CA CYS A 20 2.030 -4.004 -13.092 1.00 0.00 C ATOM 290 C CYS A 20 2.548 -5.379 -13.555 1.00 0.00 C ATOM 291 O CYS A 20 1.775 -6.219 -14.021 1.00 0.00 O ATOM 292 CB CYS A 20 2.058 -2.972 -14.229 1.00 0.00 C ATOM 293 SG CYS A 20 3.529 -2.925 -15.292 1.00 0.00 S ATOM 0 H CYS A 20 3.463 -2.800 -12.137 1.00 0.00 H new ATOM 0 HA CYS A 20 0.995 -4.172 -12.795 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.191 -3.150 -14.865 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.932 -1.983 -13.787 1.00 0.00 H new ATOM 298 N ASN A 21 3.853 -5.621 -13.404 1.00 0.00 N ATOM 299 CA ASN A 21 4.529 -6.869 -13.771 1.00 0.00 C ATOM 300 C ASN A 21 4.016 -8.073 -12.952 1.00 0.00 C ATOM 301 O ASN A 21 4.206 -8.153 -11.730 1.00 0.00 O ATOM 302 CB ASN A 21 6.050 -6.655 -13.639 1.00 0.00 C ATOM 303 CG ASN A 21 6.885 -7.852 -14.079 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.394 -8.855 -14.582 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.186 -7.783 -13.910 1.00 0.00 N ATOM 0 H ASN A 21 4.490 -4.929 -13.009 1.00 0.00 H new ATOM 0 HA ASN A 21 4.298 -7.120 -14.806 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.337 -5.787 -14.232 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.285 -6.423 -12.600 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.780 -8.561 -14.197 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.603 -6.951 -13.492 1.00 0.00 H new ATOM 313 N PHE B 1 8.704 11.087 -17.428 1.00 0.00 N ATOM 314 CA PHE B 1 8.234 10.879 -16.057 1.00 0.00 C ATOM 315 C PHE B 1 9.025 11.719 -15.037 1.00 0.00 C ATOM 316 O PHE B 1 10.223 11.959 -15.212 1.00 0.00 O ATOM 317 CB PHE B 1 8.333 9.382 -15.712 1.00 0.00 C ATOM 318 CG PHE B 1 7.687 8.982 -14.398 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.314 8.667 -14.348 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.454 8.927 -13.218 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.714 8.304 -13.127 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.852 8.573 -12.000 1.00 0.00 C ATOM 323 CZ PHE B 1 6.483 8.261 -11.951 1.00 0.00 C ATOM 0 H1 PHE B 1 8.088 11.775 -17.906 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.679 11.449 -17.410 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.680 10.184 -17.944 1.00 0.00 H new ATOM 0 HA PHE B 1 7.196 11.208 -15.999 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.872 8.808 -16.516 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.386 9.100 -15.683 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.720 8.704 -15.249 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.509 9.158 -13.250 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.663 8.059 -13.094 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.444 8.540 -11.097 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.023 7.989 -11.013 1.00 0.00 H new ATOM 333 N VAL B 2 8.372 12.109 -13.938 1.00 0.00 N ATOM 334 CA VAL B 2 9.010 12.640 -12.719 1.00 0.00 C ATOM 335 C VAL B 2 8.382 12.004 -11.477 1.00 0.00 C ATOM 336 O VAL B 2 7.161 11.823 -11.420 1.00 0.00 O ATOM 337 CB VAL B 2 8.962 14.184 -12.627 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.823 14.840 -13.714 1.00 0.00 C ATOM 339 CG2 VAL B 2 7.549 14.777 -12.712 1.00 0.00 C ATOM 0 H VAL B 2 7.356 12.065 -13.865 1.00 0.00 H new ATOM 0 HA VAL B 2 10.065 12.372 -12.773 1.00 0.00 H new ATOM 0 HB VAL B 2 9.357 14.405 -11.636 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.765 15.924 -13.619 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.859 14.520 -13.600 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.457 14.542 -14.697 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.605 15.863 -12.639 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.095 14.500 -13.663 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.942 14.390 -11.894 1.00 0.00 H new ATOM 349 N ASN B 3 9.205 11.666 -10.479 1.00 0.00 N ATOM 350 CA ASN B 3 8.735 11.074 -9.220 1.00 0.00 C ATOM 351 C ASN B 3 7.717 11.980 -8.513 1.00 0.00 C ATOM 352 O ASN B 3 7.911 13.195 -8.408 1.00 0.00 O ATOM 353 CB ASN B 3 9.903 10.811 -8.260 1.00 0.00 C ATOM 354 CG ASN B 3 10.826 9.669 -8.662 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.611 8.944 -9.622 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.893 9.464 -7.924 1.00 0.00 N ATOM 0 H ASN B 3 10.216 11.795 -10.520 1.00 0.00 H new ATOM 0 HA ASN B 3 8.255 10.131 -9.482 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.495 11.722 -8.174 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.499 10.599 -7.270 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.534 8.705 -8.154 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.081 10.064 -7.121 1.00 0.00 H new ATOM 363 N GLN B 4 6.648 11.368 -8.005 1.00 0.00 N ATOM 364 CA GLN B 4 5.536 12.044 -7.353 1.00 0.00 C ATOM 365 C GLN B 4 4.683 11.047 -6.557 1.00 0.00 C ATOM 366 O GLN B 4 4.680 9.838 -6.802 1.00 0.00 O ATOM 367 CB GLN B 4 4.697 12.799 -8.409 1.00 0.00 C ATOM 368 CG GLN B 4 4.058 11.903 -9.483 1.00 0.00 C ATOM 369 CD GLN B 4 3.622 12.704 -10.706 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.513 13.215 -10.795 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.481 12.858 -11.692 1.00 0.00 N ATOM 0 H GLN B 4 6.532 10.355 -8.039 1.00 0.00 H new ATOM 0 HA GLN B 4 5.925 12.772 -6.641 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.907 13.351 -7.899 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.334 13.535 -8.901 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.770 11.136 -9.787 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.196 11.388 -9.060 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.408 12.438 -11.631 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.219 13.398 -12.517 1.00 0.00 H new ATOM 380 N HIS B 5 3.942 11.584 -5.599 1.00 0.00 N ATOM 381 CA HIS B 5 2.791 10.932 -4.955 1.00 0.00 C ATOM 382 C HIS B 5 1.650 10.754 -5.978 1.00 0.00 C ATOM 383 O HIS B 5 1.412 11.645 -6.798 1.00 0.00 O ATOM 384 CB HIS B 5 2.314 11.774 -3.760 1.00 0.00 C ATOM 385 CG HIS B 5 3.376 12.130 -2.739 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.418 11.679 -1.416 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.404 13.011 -2.929 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.470 12.289 -0.846 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.075 13.100 -1.730 1.00 0.00 N ATOM 0 H HIS B 5 4.125 12.517 -5.230 1.00 0.00 H new ATOM 0 HA HIS B 5 3.091 9.949 -4.592 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.879 12.698 -4.141 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.516 11.232 -3.253 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.643 13.535 -3.842 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.785 12.148 0.177 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.892 13.682 -1.545 1.00 0.00 H new ATOM 397 N LEU B 6 0.939 9.622 -5.943 1.00 0.00 N ATOM 398 CA LEU B 6 -0.110 9.249 -6.907 1.00 0.00 C ATOM 399 C LEU B 6 -1.274 8.530 -6.216 1.00 0.00 C ATOM 400 O LEU B 6 -1.072 7.547 -5.507 1.00 0.00 O ATOM 401 CB LEU B 6 0.479 8.330 -7.995 1.00 0.00 C ATOM 402 CG LEU B 6 1.394 9.020 -9.012 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.179 7.973 -9.795 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.607 9.884 -9.999 1.00 0.00 C ATOM 0 H LEU B 6 1.080 8.915 -5.221 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.488 10.166 -7.358 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.041 7.533 -7.508 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.343 7.858 -8.533 1.00 0.00 H new ATOM 0 HG LEU B 6 2.069 9.667 -8.452 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.828 8.469 -10.517 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.785 7.383 -9.107 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.486 7.317 -10.321 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.296 10.354 -10.701 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.099 9.260 -10.546 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.063 10.655 -9.454 1.00 0.00 H new ATOM 416 N CYS B 7 -2.504 8.982 -6.461 1.00 0.00 N ATOM 417 CA CYS B 7 -3.711 8.406 -5.855 1.00 0.00 C ATOM 418 C CYS B 7 -4.931 8.483 -6.792 1.00 0.00 C ATOM 419 O CYS B 7 -4.959 9.295 -7.721 1.00 0.00 O ATOM 420 CB CYS B 7 -3.955 9.108 -4.509 1.00 0.00 C ATOM 421 SG CYS B 7 -4.962 8.165 -3.330 1.00 0.00 S ATOM 0 H CYS B 7 -2.695 9.763 -7.089 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.558 7.341 -5.682 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.991 9.326 -4.049 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.442 10.065 -4.697 1.00 0.00 H new ATOM 426 N GLY B 8 -5.939 7.632 -6.566 1.00 0.00 N ATOM 427 CA GLY B 8 -7.186 7.611 -7.340 1.00 0.00 C ATOM 428 C GLY B 8 -6.973 7.386 -8.842 1.00 0.00 C ATOM 429 O GLY B 8 -6.148 6.568 -9.255 1.00 0.00 O ATOM 0 H GLY B 8 -5.911 6.928 -5.829 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.832 6.824 -6.951 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.711 8.555 -7.193 1.00 0.00 H new ATOM 433 N SER B 9 -7.692 8.142 -9.672 1.00 0.00 N ATOM 434 CA SER B 9 -7.590 8.087 -11.139 1.00 0.00 C ATOM 435 C SER B 9 -6.187 8.416 -11.669 1.00 0.00 C ATOM 436 O SER B 9 -5.755 7.819 -12.656 1.00 0.00 O ATOM 437 CB SER B 9 -8.617 9.039 -11.764 1.00 0.00 C ATOM 438 OG SER B 9 -8.483 10.350 -11.230 1.00 0.00 O ATOM 0 H SER B 9 -8.375 8.824 -9.342 1.00 0.00 H new ATOM 0 HA SER B 9 -7.796 7.056 -11.427 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.482 9.067 -12.845 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.624 8.667 -11.578 1.00 0.00 H new ATOM 0 HG SER B 9 -9.146 10.941 -11.644 1.00 0.00 H new ATOM 444 N HIS B 10 -5.431 9.292 -10.991 1.00 0.00 N ATOM 445 CA HIS B 10 -4.063 9.656 -11.389 1.00 0.00 C ATOM 446 C HIS B 10 -3.096 8.475 -11.247 1.00 0.00 C ATOM 447 O HIS B 10 -2.251 8.273 -12.116 1.00 0.00 O ATOM 448 CB HIS B 10 -3.573 10.869 -10.581 1.00 0.00 C ATOM 449 CG HIS B 10 -4.185 12.180 -11.020 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.489 13.234 -11.622 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.497 12.534 -10.904 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.399 14.195 -11.854 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.614 13.801 -11.433 1.00 0.00 N ATOM 0 H HIS B 10 -5.752 9.769 -10.149 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.086 9.928 -12.444 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.799 10.708 -9.527 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.489 10.938 -10.667 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -6.291 11.937 -10.480 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.185 15.149 -12.313 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.474 14.346 -11.495 1.00 0.00 H new ATOM 461 N LEU B 11 -3.255 7.653 -10.205 1.00 0.00 N ATOM 462 CA LEU B 11 -2.487 6.419 -10.006 1.00 0.00 C ATOM 463 C LEU B 11 -2.793 5.371 -11.088 1.00 0.00 C ATOM 464 O LEU B 11 -1.872 4.781 -11.653 1.00 0.00 O ATOM 465 CB LEU B 11 -2.799 5.898 -8.593 1.00 0.00 C ATOM 466 CG LEU B 11 -2.097 4.598 -8.163 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.575 4.731 -8.191 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.544 4.271 -6.737 1.00 0.00 C ATOM 0 H LEU B 11 -3.933 7.829 -9.463 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.421 6.626 -10.097 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.538 6.678 -7.878 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.875 5.744 -8.518 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.370 3.807 -8.862 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.122 3.790 -7.880 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.250 4.974 -9.203 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.267 5.524 -7.510 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.061 3.352 -6.406 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.265 5.088 -6.072 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.626 4.140 -6.716 1.00 0.00 H new ATOM 480 N VAL B 12 -4.078 5.182 -11.411 1.00 0.00 N ATOM 481 CA VAL B 12 -4.529 4.240 -12.452 1.00 0.00 C ATOM 482 C VAL B 12 -4.005 4.652 -13.830 1.00 0.00 C ATOM 483 O VAL B 12 -3.466 3.815 -14.553 1.00 0.00 O ATOM 484 CB VAL B 12 -6.067 4.114 -12.456 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.578 3.190 -13.570 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.569 3.539 -11.125 1.00 0.00 C ATOM 0 H VAL B 12 -4.843 5.681 -10.956 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.115 3.259 -12.218 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.446 5.123 -12.619 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.666 3.136 -13.528 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -6.271 3.584 -14.539 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.160 2.192 -13.435 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.656 3.459 -11.150 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.136 2.551 -10.969 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.273 4.198 -10.309 1.00 0.00 H new ATOM 496 N GLU B 13 -4.090 5.936 -14.186 1.00 0.00 N ATOM 497 CA GLU B 13 -3.559 6.445 -15.458 1.00 0.00 C ATOM 498 C GLU B 13 -2.024 6.387 -15.517 1.00 0.00 C ATOM 499 O GLU B 13 -1.473 5.962 -16.534 1.00 0.00 O ATOM 500 CB GLU B 13 -4.056 7.876 -15.717 1.00 0.00 C ATOM 501 CG GLU B 13 -5.537 7.904 -16.120 1.00 0.00 C ATOM 502 CD GLU B 13 -5.994 9.335 -16.463 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.762 9.790 -17.611 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -6.601 10.015 -15.600 1.00 0.00 O ATOM 0 H GLU B 13 -4.527 6.652 -13.605 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.934 5.791 -16.245 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.913 8.478 -14.820 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.457 8.331 -16.505 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.695 7.253 -16.980 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.146 7.510 -15.306 1.00 0.00 H new ATOM 511 N ALA B 14 -1.319 6.742 -14.437 1.00 0.00 N ATOM 512 CA ALA B 14 0.145 6.733 -14.411 1.00 0.00 C ATOM 513 C ALA B 14 0.734 5.324 -14.593 1.00 0.00 C ATOM 514 O ALA B 14 1.706 5.162 -15.336 1.00 0.00 O ATOM 515 CB ALA B 14 0.623 7.365 -13.100 1.00 0.00 C ATOM 0 H ALA B 14 -1.746 7.042 -13.561 1.00 0.00 H new ATOM 0 HA ALA B 14 0.504 7.318 -15.258 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.713 7.363 -13.071 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.260 8.391 -13.037 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.237 6.791 -12.257 1.00 0.00 H new ATOM 521 N LEU B 15 0.133 4.296 -13.976 1.00 0.00 N ATOM 522 CA LEU B 15 0.624 2.917 -14.100 1.00 0.00 C ATOM 523 C LEU B 15 0.266 2.311 -15.464 1.00 0.00 C ATOM 524 O LEU B 15 1.077 1.597 -16.051 1.00 0.00 O ATOM 525 CB LEU B 15 0.210 2.062 -12.886 1.00 0.00 C ATOM 526 CG LEU B 15 -1.263 1.613 -12.784 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.570 0.341 -13.584 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.598 1.297 -11.327 1.00 0.00 C ATOM 0 H LEU B 15 -0.694 4.394 -13.386 1.00 0.00 H new ATOM 0 HA LEU B 15 1.714 2.931 -14.078 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.833 1.167 -12.880 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.451 2.624 -11.984 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.853 2.435 -13.188 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.623 0.083 -13.467 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.353 0.513 -14.638 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.953 -0.478 -13.216 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.638 0.980 -11.253 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.949 0.498 -10.969 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.446 2.188 -10.717 1.00 0.00 H new ATOM 540 N TYR B 16 -0.903 2.656 -16.014 1.00 0.00 N ATOM 541 CA TYR B 16 -1.313 2.276 -17.368 1.00 0.00 C ATOM 542 C TYR B 16 -0.347 2.847 -18.422 1.00 0.00 C ATOM 543 O TYR B 16 0.094 2.120 -19.315 1.00 0.00 O ATOM 544 CB TYR B 16 -2.762 2.744 -17.587 1.00 0.00 C ATOM 545 CG TYR B 16 -3.128 3.078 -19.018 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.420 2.058 -19.943 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.138 4.426 -19.422 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.724 2.389 -21.279 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.437 4.761 -20.756 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.731 3.742 -21.689 1.00 0.00 C ATOM 551 OH TYR B 16 -4.018 4.071 -22.979 1.00 0.00 O ATOM 0 H TYR B 16 -1.600 3.215 -15.523 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.273 1.193 -17.481 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.435 1.965 -17.230 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.938 3.625 -16.970 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.411 1.024 -19.630 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.916 5.205 -18.707 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.952 1.609 -21.990 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.442 5.796 -21.066 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.979 5.044 -23.085 1.00 0.00 H new ATOM 561 N LEU B 17 0.043 4.118 -18.280 1.00 0.00 N ATOM 562 CA LEU B 17 0.967 4.787 -19.198 1.00 0.00 C ATOM 563 C LEU B 17 2.376 4.190 -19.122 1.00 0.00 C ATOM 564 O LEU B 17 2.937 3.803 -20.146 1.00 0.00 O ATOM 565 CB LEU B 17 1.007 6.295 -18.890 1.00 0.00 C ATOM 566 CG LEU B 17 -0.219 7.089 -19.381 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.170 8.510 -18.817 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.279 7.187 -20.908 1.00 0.00 C ATOM 0 H LEU B 17 -0.277 4.715 -17.518 1.00 0.00 H new ATOM 0 HA LEU B 17 0.603 4.633 -20.214 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.101 6.429 -17.812 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.903 6.720 -19.343 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.103 6.554 -19.034 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.038 9.070 -19.165 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.178 8.470 -17.728 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.741 9.005 -19.155 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.161 7.756 -21.202 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.616 7.689 -21.276 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.334 6.186 -21.335 1.00 0.00 H new ATOM 580 N VAL B 18 2.947 4.076 -17.919 1.00 0.00 N ATOM 581 CA VAL B 18 4.348 3.652 -17.741 1.00 0.00 C ATOM 582 C VAL B 18 4.561 2.161 -18.025 1.00 0.00 C ATOM 583 O VAL B 18 5.628 1.762 -18.486 1.00 0.00 O ATOM 584 CB VAL B 18 4.826 4.057 -16.340 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.293 3.147 -15.237 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.343 4.081 -16.212 1.00 0.00 C ATOM 0 H VAL B 18 2.460 4.272 -17.045 1.00 0.00 H new ATOM 0 HA VAL B 18 4.959 4.167 -18.483 1.00 0.00 H new ATOM 0 HB VAL B 18 4.426 5.063 -16.214 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.668 3.487 -14.272 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.203 3.178 -15.235 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.627 2.125 -15.416 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.618 4.375 -15.199 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.742 3.089 -16.423 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.757 4.797 -16.922 1.00 0.00 H new ATOM 596 N CYS B 19 3.532 1.334 -17.813 1.00 0.00 N ATOM 597 CA CYS B 19 3.562 -0.091 -18.146 1.00 0.00 C ATOM 598 C CYS B 19 3.284 -0.346 -19.644 1.00 0.00 C ATOM 599 O CYS B 19 3.845 -1.273 -20.235 1.00 0.00 O ATOM 600 CB CYS B 19 2.555 -0.816 -17.244 1.00 0.00 C ATOM 601 SG CYS B 19 2.761 -2.612 -17.155 1.00 0.00 S ATOM 0 H CYS B 19 2.649 1.638 -17.402 1.00 0.00 H new ATOM 0 HA CYS B 19 4.563 -0.483 -17.966 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.632 -0.406 -16.237 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.548 -0.598 -17.601 1.00 0.00 H new ATOM 606 N GLY B 20 2.441 0.485 -20.273 1.00 0.00 N ATOM 607 CA GLY B 20 2.057 0.376 -21.685 1.00 0.00 C ATOM 608 C GLY B 20 3.036 1.010 -22.685 1.00 0.00 C ATOM 609 O GLY B 20 3.078 0.585 -23.842 1.00 0.00 O ATOM 0 H GLY B 20 1.996 1.272 -19.800 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.944 -0.679 -21.933 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.080 0.841 -21.815 1.00 0.00 H new